MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02343030

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

OCCN(CC(=O)c1ccc([N+](=O)[O-])cc1)CCO

InChI:

InChI=1/C12H16N2O5/c15-7-5-13(6-8-16)9-12(17)10-1-3-11(4-2-10)14(18)19/h1-4,15-16H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.279 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -1.97283	SlogP: 0.0641	Reactive groups: 0

Topological Properties
Globularity: 0.116924	Sterimol/B1: 2.44807	Sterimol/B2: 3.30894	Sterimol/B3: 4.91475
Sterimol/B4: 5.26356	Sterimol/L: 15.1626

Surface and Volume Properties
Accessible surface: 481.761	Positive charged surface: 299.843	Negative charged surface: 181.918	Volume: 240.125
Hydrophobic surface: 286.523	Hydrophilic surface: 195.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02343031
NCID-ZINC01717618